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OAKWOOD-ZINC02385956

MMsINC code: MMs02543530

Type: Ionized
Formula: C₂₆H₂₄NO₄-

SMILES:

O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CCc1ccccc1)CC(=O)[O-]

InChI:

InChI=1/C26H25NO4/c28-25(29)16-19(15-14-18-8-2-1-3-9-18)27-26(30)31-17-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h1-13,19,24H,14-17H2,(H,27,30)(H,28,29)/p-1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4371 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 414.481 g/mol	logS: -6.26199	SlogP: 3.66647	Reactive groups: 0

Topological Properties
Globularity: 0.0415108	Sterimol/B1: 3.30592	Sterimol/B2: 3.72787	Sterimol/B3: 4.3399
Sterimol/B4: 9.22372	Sterimol/L: 18.3397

Surface and Volume Properties
Accessible surface: 727.96	Positive charged surface: 393.052	Negative charged surface: 325.34	Volume: 409.5
Hydrophobic surface: 597.206	Hydrophilic surface: 130.754

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02543529
OAKWOOD-ZINC02385956